Mg6BiC

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1017128 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6BiC

MP-ID

mp-1017128

Elements

Sites

Density

3.5960

g/cm³

Volume

338.78

Å³

Cell a

4.9084

Cell b

6.2594

Cell c

11.0268

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
16.08	5.5134	42.4	(0,0,2)
16.28	5.4435	100.0	(0,1,1)
18.07	4.9084	31.7	(1,0,0)
24.28	3.6661	31.2	(1,0,2)
24.42	3.6453	95.0	(1,1,1)
28.15	3.1695	30.9	(0,1,3)
28.52	3.1297	11.1	(0,2,0)
32.48	2.7567	15.9	(0,0,4)
32.91	2.7218	30.6	(0,2,2)
33.66	2.6627	40.2	(1,1,3)
33.97	2.6389	13.7	(1,2,0)
36.62	2.4542	28.7	(2,0,0)
37.42	2.4036	43.0	(1,0,4)
37.80	2.3803	83.5	(1,2,2)
40.22	2.2421	9.2	(2,0,2)
40.31	2.2373	23.0	(2,1,1)
43.51	2.0800	11.9	(0,1,5)
43.76	2.0687	6.6	(0,2,4)
44.18	2.0501	11.3	(0,3,1)
46.82	1.9405	16.5	(2,1,3)
47.05	1.9312	5.9	(2,2,0)
47.47	1.9152	13.5	(1,1,5)
47.71	1.9063	11.7	(1,2,4)
48.10	1.8917	13.2	(1,3,1)

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Energy Properties

Formation Energy/atom

0.57747

eV/atom

Energy/atom

-2.28551

eV/atom

Energy above Hull

0.6333

eV/atom

Uncorrected Energy

-2.2855

eV/atom

Volume/atom

21.17

Å³

c/a Ratio

2.2465

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0092

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.125

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

0.3675

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.346%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4425

smaller = more stable mixing

VEC

2.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.609

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacfwrt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017128

Reference Citation

The crystal structure and related material properties of Mg6BiC were obtained from the Materials Project database (MP-ID: mp-1017128, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Mg6BiC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.90838000
_cell_length_b   6.25939300
_cell_length_c   11.02677300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6BiC
_chemical_formula_sum   'Mg12 Bi2 C2'
_cell_volume   338.78083326
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Mg  Mg0  1  0.50000000  0.24850500  0.41571000  1.0
  Mg  Mg1  1  0.50000000  0.75149500  0.41571000  1.0
  Mg  Mg2  1  0.00000000  0.77095700  0.08562900  1.0
  Mg  Mg3  1  0.00000000  0.22904300  0.08562900  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.32379300  1.0
  Mg  Mg5  1  0.00000000  0.50000000  0.33855800  1.0
  Mg  Mg6  1  0.50000000  0.74850500  0.91571000  1.0
  Mg  Mg7  1  0.50000000  0.25149500  0.91571000  1.0
  Mg  Mg8  1  0.00000000  0.27095700  0.58562900  1.0
  Mg  Mg9  1  0.00000000  0.72904300  0.58562900  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.82379300  1.0
  Mg  Mg11  1  0.00000000  0.00000000  0.83855800  1.0
  Bi  Bi12  1  0.50000000  0.50000000  0.16680500  1.0
  Bi  Bi13  1  0.50000000  0.00000000  0.66680500  1.0
  C  C14  1  0.50000000  0.00000000  0.16816200  1.0
  C  C15  1  0.50000000  0.50000000  0.66816200  1.0

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